[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C18H17ClN2O5 — CID 7851976

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-12-5-3-4-6-13(12)10-20(2)17(22)11-26-18(23)15-8-7-14(19)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3
InChIKeyWJUJCRXFADMCRZ-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.37
Rot. Bonds6

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7851976) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7851976
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O5/c1-12-5-3-4-6-13(12)10-20(2)17(22)11-26-18(23)15-8-7-14(19)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3
InChIKeyWJUJCRXFADMCRZ-UHFFFAOYSA-N
XLogP3.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752273
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9416010
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015581
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015617
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7874588
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533455

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7851976) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is WJUJCRXFADMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-12-5-3-4-6-13(12)10-20(2)17(22)11-26-18(23)15-8-7-14(19)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7851976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).